(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one

C15H18O3 — CID 642921

IUPAC(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1[C@](C)(O)C1=C(CCC[C@@H]1C)C2=O
InChIInChI=1S/C15H18O3/c1-8-5-4-6-10-11(8)15(3,17)12-9(2)7-18-14(12)13(10)16/h7-8,17H,4-6H2,1-3H3/t8-,15+/m0/s1
InChIKeyVNNQNPHIASWXBS-VXJOIVPMSA-N
MW246.31 g/mol
LogP3.11
Rot. Bonds

About (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one

(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one (PubChem CID 642921) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one
PubChem CID642921
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1[C@](C)(O)C1=C(CCC[C@@H]1C)C2=O
InChIInChI=1S/C15H18O3/c1-8-5-4-6-10-11(8)15(3,17)12-9(2)7-18-14(12)13(10)16/h7-8,17H,4-6H2,1-3H3/t8-,15+/m0/s1
InChIKeyVNNQNPHIASWXBS-VXJOIVPMSA-N
XLogP3.11
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one?
The IUPAC name of (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one (CID 642921) is (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one?
The canonical SMILES for (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one is Cc1coc2c1[C@](C)(O)C1=C(CCC[C@@H]1C)C2=O.
What is the InChIKey of (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one?
The InChIKey is VNNQNPHIASWXBS-VXJOIVPMSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-4-6-10-11(8)15(3,17)12-9(2)7-18-14(12)13(10)16/h7-8,17H,4-6H2,1-3H3/t8-,15+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one?
(4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one has a molecular weight of 246.31 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).